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CHEMDIV-ZINC04668500

 MMsINC code: MMs00940671
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H26N2O3S/c1-3-18-9-11-20(12-10-18)23-25-21(17(2)28-23)15-29(27)16-22(26)24-14-13-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H,24,26)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.57667  SlogP: 4.08636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293171  Sterimol/B1: 2.12462  Sterimol/B2: 2.88027  Sterimol/B3: 4.53365
  Sterimol/B4: 9.19029  Sterimol/L: 23.4173 
 
 Surface and Volume Properties
  Accessible surface: 759.115  Positive charged surface: 484.39  Negative charged surface: 274.725  Volume: 400.5
  Hydrophobic surface: 634.902  Hydrophilic surface: 124.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.